6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide

C22H14BrFN2O3S — CID 91937295

IUPAC6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc3ccc(Br)cc3o2)nc1
InChIInChI=1S/C22H14BrFN2O3S/c23-15-3-1-13-9-20(29-19(13)10-15)18(27)12-30-21-8-2-14(11-25-21)22(28)26-17-6-4-16(24)5-7-17/h1-11H,12H2,(H,26,28)
InChIKeyNNBLDPKYVLCHJB-UHFFFAOYSA-N
MW485.33 g/mol
LogP5.96
Rot. Bonds6

About 6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide

6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 91937295) has the molecular formula C22H14BrFN2O3S and a molecular weight of 485.33 g/mol. Its IUPAC name is 6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
PubChem CID91937295
Molecular FormulaC22H14BrFN2O3S
Molecular Weight485.33 g/mol
Exact Mass483.99
IUPAC Name6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc3ccc(Br)cc3o2)nc1
InChIInChI=1S/C22H14BrFN2O3S/c23-15-3-1-13-9-20(29-19(13)10-15)18(27)12-30-21-8-2-14(11-25-21)22(28)26-17-6-4-16(24)5-7-17/h1-11H,12H2,(H,26,28)
InChIKeyNNBLDPKYVLCHJB-UHFFFAOYSA-N
XLogP5.96
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.33
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of 6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide (CID 91937295) is 6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide is O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cc3ccc(Br)cc3o2)nc1.
What is the InChIKey of 6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is NNBLDPKYVLCHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrFN2O3S/c23-15-3-1-13-9-20(29-19(13)10-15)18(27)12-30-21-8-2-14(11-25-21)22(28)26-17-6-4-16(24)5-7-17/h1-11H,12H2,(H,26,28).
What are the key properties of 6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?
6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 485.33 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(6-bromo-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 91937295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).